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43 #define EXTERN_C extern "C"
48 #if defined(__cplusplus)
52 #define RESTRICT restrict
55 #if !defined(__CVERSION)
74 #define FSYM(a) a ## _
75 #if defined(VAR_G77) || defined(HAVE_GCPP)
76 #define FSYM2(a) a ## __
78 #define FSYM2(a) a ## _
82 #if defined(VAR_PGF77)
83 #define __FUNCTION__ "PGI_does_not_define__FUNCTION__"
86 #define __FUNCTION__ "SUNs CC compiler_does_not_define__FUNCTION__"
89 #define __FUNCTION__ "SGIs CC compiler_does_not_define__FUNCTION__"
92 #define __FUNCTION__ "DEC CC compiler does not define __FUNCTION__"
95 #define ELEMENTS(arr) (sizeof(arr)/sizeof(arr[0]))
112 const real* dmata,
const real *dmatb,
122 extern int (*
fort_print)(
const char* format, ...);
125 #if !defined __inline__
EXTERN_C real dft_get_uxc(int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty, int nThreads)
Definition: dft_common.h:70
Definition: functionals.h:375
EXTERN_C real dft_get_xc(int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty, int nThreads)
void(* DFTPropEvalMaster)(void)
Definition: dft.h:119
int(* fort_print)(const char *format,...)
Definition: dft_common.cc:180
EXTERN_C void dftpot0_(FirstDrv *ds, const real *weight, const FunDensProp *dp)
Definition: dft_common.cc:766
Definition: basisinfo.h:112
ergo_real real
Definition: test.cc:46
A vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gra...
Definition: dft_common.h:60
A structure describing the grid settings.
Definition: grid_params.h:59
void(* DFTPropEvalSlave)(real *work, int *lwork, const int *iprint)
Definition: dft.h:120
Code for setting up basis functions starting from shells.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
EXTERN_C void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:116
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
#define EXTERN_C
Definition: dft.h:45
EXTERN_C void dftpot1_(SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
Definition: dft_common.cc:776
Grid Generator interface. Functions for opening grid file, reading chunks from it,...
EXTERN_C int dft_setfunc(const char *line)
Definition: dft_common.cc:277